(2S)-2-[(8R,9S,10R,12R,13S,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-6,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-3H-Cyclopenta[A]Phenanthren-17-Yl]Propanoic Acid

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Properties Simple | Detailed

Formula C22H30O4
IUPAC Name (2s)-2-[(8r,9s,10r,12r,13s,14s,17r)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
Molecular Mass 358.471 g·mol−1
Heat of Formation -788.6 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 446.14 Å 3
Surface Area 347.62 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(8r,9s,10r,12r,13s,14s,17r)-12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
  • (2s)-2-[(8r,9s,10r,12r,13s,14s,17r)-12-hydroxy-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propionic acid
  • 12-hydroxy-3-oxo-1,4-pregnadiene-20-carboxylic acid
  • 12-hydroxy-3-oxopregna-1,4-diene-20-carboxylic acid (12beta,20s)-
  • 12-ohopc
  • pregna-1,4-diene-20-carboxylic acid, 12-hydroxy-3-oxo-, (12beta,20s)-
CAS Number(s)
  • 78962-23-9
InChIKey GOJFQAWHNZEBKB-OICSVGKFSA-N
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